Comprehensive evaluation of direct injection mass spectrometry for the quantitative profiling of volatiles in food samples.

ABSTRACT: Although qualitative strategies based on direct injection mass spectrometry (DIMS) have recently emerged as an alternative for the rapid classification of food samples, the potential of these approaches in quantitative tasks has scarcely been addressed to date. In this paper, the applicability of different multivariate regression procedures to data collected by DIMS from simulated mixtures has been evaluated. The most relevant factors affecting quantitation, such as random noise, the number of calibration samples, type of validation, mixture complexity and similarity of mass spectra, were also considered and comprehensively discussed. Based on the conclusions drawn from simulated data, and as an example of application, experimental mass spectral fingerprints collected by direct thermal des

SUBMITTER: Lebron-Aguilar R 

PROVIDER: S-EPMC5031640 | biostudies-literature | 2016 Oct

REPOSITORIES: biostudies-literature